3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal

C17H16N2O4 — CID 145256106

IUPAC3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
SMILESC=C1CCC(N2C(=O)c3cccc(CCC=O)c3C2=O)C(=O)N1
InChIInChI=1S/C17H16N2O4/c1-10-7-8-13(15(21)18-10)19-16(22)12-6-2-4-11(5-3-9-20)14(12)17(19)23/h2,4,6,9,13H,1,3,5,7-8H2,(H,18,21)
InChIKeyQLRXWNOPTLKYGL-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.21
Rot. Bonds4

About 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal

3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal (PubChem CID 145256106) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal.

Molecular Properties

Compound Name3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
PubChem CID145256106
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
SMILESC=C1CCC(N2C(=O)c3cccc(CCC=O)c3C2=O)C(=O)N1
InChIInChI=1S/C17H16N2O4/c1-10-7-8-13(15(21)18-10)19-16(22)12-6-2-4-11(5-3-9-20)14(12)17(19)23/h2,4,6,9,13H,1,3,5,7-8H2,(H,18,21)
InChIKeyQLRXWNOPTLKYGL-UHFFFAOYSA-N
XLogP1.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxoisoindol-4-yl]methylcarbamic acid
CID 89387907
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177002953
1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea
CID 21040121
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanal;methanol
CID 168902985
2-(2,6-dioxopiperidin-3-yl)-4-[11-(methylamino)undecyl]isoindole-1,3-dione
CID 167194550
2-(2,6-dioxopiperidin-3-yl)-4-[3-(2-methoxyethoxy)propyl]isoindole-1,3-dione
CID 155449044
4-[3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 155292239

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal?
The IUPAC name of 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal (CID 145256106) is 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal.
What is the SMILES notation for 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal?
The canonical SMILES for 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal is C=C1CCC(N2C(=O)c3cccc(CCC=O)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal?
The InChIKey is QLRXWNOPTLKYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10-7-8-13(15(21)18-10)19-16(22)12-6-2-4-11(5-3-9-20)14(12)17(19)23/h2,4,6,9,13H,1,3,5,7-8H2,(H,18,21).
What are the key properties of 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal?
3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal has a molecular weight of 312.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal is sourced from PubChem (CID 145256106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).